GENERAL INFO

Title: 000121878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -952.240202190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0043 1.2091 -1.4993 2.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7633 -106.9940 -119.2763 -1.3977 2.1948 5.5359

JOB |

Energies

Energy Value Units
SCF Done: -952.240081584 Eh
Zero-point correction 0.278182 Eh
Thermal correction to Energy 0.297971 Eh
Thermal correction to Enthalpy 0.298916 Eh
Thermal correction to Gibbs Free Energy 0.230603 Eh
Sum of electronic and zero-point Energies -951.961900 Eh
Sum of electronic and thermal Energies -951.942110 Eh
Sum of electronic and thermal Enthalpies -951.941166 Eh
Sum of electronic and thermal Free Energies -952.009479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7249 -1.2799 -1.5982 2.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8601 -108.4365 -120.1891 -9.6330 -2.6864 -5.4404

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